3-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46836
• Molecular Formular: C14H18ClF3N2O3
• Molecular Mass: 354.7525296
• Monoisotopic Mass: 354.09580479
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCCC1CNCCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCCC1CCCNC1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H17F3N2O3.ClH/c15-14(16,17)11-3-4-13(12(8-11)19(20)21)22-7-5-10-2-1-6-18-9-10;/h3-4,8,10,18H,1-2,5-7,9H2;1H
• InChIKey: OCWCFVXJILKZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[2-Nitro-4-(trifluoromethyl)phenoxy]-ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560723
• PubChem SID: 162051599
• PubChem CID: 53409648

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.051987335
• LogD (pH = 7.4): 0.32406273
• Log P: 3.182335
• Molar Refractivity: 75.395 cm^3
• Polarizability: 27.775818 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false